ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate

C19H16ClNO5 — CID 58485998

IUPACethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cccc(Cn2c(=O)oc3cc(Cl)ccc32)c1
InChIInChI=1S/C19H16ClNO5/c1-2-25-18(23)16(22)9-12-4-3-5-13(8-12)11-21-15-7-6-14(20)10-17(15)26-19(21)24/h3-8,10H,2,9,11H2,1H3
InChIKeySJWCXAQKFICPSS-UHFFFAOYSA-N
MW373.79 g/mol
LogP2.97
Rot. Bonds6

About ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate

ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate (PubChem CID 58485998) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate
PubChem CID58485998
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Nameethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cccc(Cn2c(=O)oc3cc(Cl)ccc32)c1
InChIInChI=1S/C19H16ClNO5/c1-2-25-18(23)16(22)9-12-4-3-5-13(8-12)11-21-15-7-6-14(20)10-17(15)26-19(21)24/h3-8,10H,2,9,11H2,1H3
InChIKeySJWCXAQKFICPSS-UHFFFAOYSA-N
XLogP2.97
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 39969093
ethyl N-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]carbamate
CID 8986413
methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
CID 8986905
(3-hydroxyphenyl)methyl 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 121403491
3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one
CID 8986335
(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate
CID 91982725
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethyl-N-(3-methylphenyl)acetamide
CID 4199629
methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate
CID 8986799
ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 9228382
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-(3-methylphenyl)acetamide
CID 4199634
3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062852

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate?
The IUPAC name of ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate (CID 58485998) is ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate is CCOC(=O)C(=O)Cc1cccc(Cn2c(=O)oc3cc(Cl)ccc32)c1.
What is the InChIKey of ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate?
The InChIKey is SJWCXAQKFICPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5/c1-2-25-18(23)16(22)9-12-4-3-5-13(8-12)11-21-15-7-6-14(20)10-17(15)26-19(21)24/h3-8,10H,2,9,11H2,1H3.
What are the key properties of ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate?
ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate has a molecular weight of 373.79 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate is sourced from PubChem (CID 58485998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).